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#$Date: 2020-10-17 07:19:04 +0300 (Sat, 17 Oct 2020) $
#$Revision: 258446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241403
loop_
_publ_author_name
'Colston, Kyle J.'
'Dille, Sara A.'
'Mogesa, Benjamin'
'Brant, Jacilynn'
'Nemykin, Victor N.'
'Zeller, Matthias'
'Basu, Partha'
_publ_section_title
;
 Syntheses, spectroscopic, redox, and structural properties of homoleptic
 Iron(III/II) dithione complexes
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              38294
_journal_page_last               38303
_journal_paper_doi               10.1039/D0RA07371G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C18 H30 Fe N6 S6, 2(F6 P)'
_chemical_formula_sum            'C18 H30 F12 Fe N6 P2 S6'
_chemical_formula_weight         868.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc21khqv
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-25 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6738(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8709(8)
_cell_length_b                   6.3608(3)
_cell_length_c                   25.3626(9)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2303
_cell_measurement_theta_min      2.4098
_cell_volume                     3231.4(2)
_computing_cell_refinement       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'Saint V7.66A (Bruker, 2011)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev937 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11262
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.763
_diffrn_reflns_theta_min         1.042
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         11262
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²+1.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8693
_reflns_number_total             11262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra07371g2.cif
_cod_data_source_block           BM_P99Fe_150K_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241403
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38462(15) 0.3414(5) 0.65748(13) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.3418(2) 0.1443(6) 0.73501(15) 0.0332(8) Uani 1 1 d . . . . .
H3A H 0.341456 0.037121 0.763200 0.040 Uiso 1 1 calc R U . . .
H3B H 0.305948 0.247148 0.730037 0.040 Uiso 1 1 calc R U . . .
C5 C 0.45652(19) 0.5759(7) 0.73182(16) 0.0381(9) Uani 1 1 d . . . . .
H5A H 0.499492 0.540926 0.730437 0.057 Uiso 1 1 calc R U . . .
H5B H 0.463489 0.612799 0.771338 0.057 Uiso 1 1 calc R U . . .
H5C H 0.436494 0.695393 0.706333 0.057 Uiso 1 1 calc R U . . .
S5 S 0.40280(4) 0.21687(15) 0.49526(3) 0.02595(17) Uani 1 1 d . . . . .
C6 C 0.2881(2) -0.1467(6) 0.66504(16) 0.0336(8) Uani 1 1 d . . . . .
H6A H 0.251109 -0.127902 0.627406 0.050 Uiso 1 1 calc R U . . .
H6B H 0.270342 -0.172271 0.694288 0.050 Uiso 1 1 calc R U . . .
H6C H 0.315330 -0.267066 0.663456 0.050 Uiso 1 1 calc R U . . .
S6 S 0.32302(4) 0.63649(14) 0.47035(3) 0.02572(17) Uani 1 1 d . . . . .
C7 C 0.16988(15) 0.4179(5) 0.48748(13) 0.0208(6) Uani 1 1 d . . . . .
C8 C 0.17229(15) 0.2460(5) 0.44909(12) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.05449(17) 0.1984(6) 0.42386(16) 0.0306(7) Uani 1 1 d . . . . .
H9A H 0.051769 0.123262 0.457036 0.037 Uiso 1 1 calc R U . . .
H9B H 0.016135 0.153876 0.388639 0.037 Uiso 1 1 calc R U . . .
C10 C 0.05091(17) 0.4292(7) 0.43197(16) 0.0313(7) Uani 1 1 d . . . . .
H10A H 0.045720 0.503280 0.396085 0.038 Uiso 1 1 calc R U . . .
H10B H 0.011497 0.461850 0.440417 0.038 Uiso 1 1 calc R U . . .
C11 C 0.10754(18) 0.6836(6) 0.51317(16) 0.0316(7) Uani 1 1 d . . . . .
H11A H 0.136690 0.795612 0.510067 0.047 Uiso 1 1 calc R U . . .
H11B H 0.121957 0.642111 0.553586 0.047 Uiso 1 1 calc R U . . .
H11C H 0.061416 0.734634 0.498611 0.047 Uiso 1 1 calc R U . . .
C13 C 0.39415(15) 0.3580(5) 0.43604(13) 0.0230(6) Uani 1 1 d . . . . .
C12 C 0.11770(19) -0.0390(7) 0.38368(16) 0.0348(8) Uani 1 1 d . . . . .
H12A H 0.075153 -0.114281 0.371561 0.052 Uiso 1 1 calc R U . . .
H12B H 0.154265 -0.133184 0.406383 0.052 Uiso 1 1 calc R U . . .
H12C H 0.124330 0.008924 0.349625 0.052 Uiso 1 1 calc R U . . .
C15 C 0.35138(19) 0.5241(7) 0.32673(15) 0.0325(8) Uani 1 1 d . . . . .
H15A H 0.347112 0.622187 0.295143 0.039 Uiso 1 1 calc R U . . .
H15B H 0.320985 0.403742 0.310125 0.039 Uiso 1 1 calc R U . . .
C14 C 0.34983(16) 0.5444(5) 0.42126(13) 0.0219(6) Uani 1 1 d . . . . .
C17 C 0.4800(2) 0.1515(7) 0.42277(18) 0.0408(10) Uani 1 1 d . . . . .
H17A H 0.501239 0.143976 0.395374 0.061 Uiso 1 1 calc R U . . .
H17B H 0.459342 0.015769 0.423910 0.061 Uiso 1 1 calc R U . . .
H17C H 0.513701 0.184870 0.461165 0.061 Uiso 1 1 calc R U . . .
C16 C 0.42253(19) 0.4470(7) 0.35557(16) 0.0330(8) Uani 1 1 d . . . . .
H16A H 0.434415 0.365511 0.327782 0.040 Uiso 1 1 calc R U . . .
H16B H 0.453297 0.568387 0.368827 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2894(2) 0.8122(7) 0.35240(17) 0.0352(8) Uani 1 1 d . . . . .
H18A H 0.277988 0.842319 0.311648 0.053 Uiso 1 1 calc R U . . .
H18B H 0.311929 0.934311 0.375655 0.053 Uiso 1 1 calc R U . . .
H18C H 0.248508 0.782316 0.358123 0.053 Uiso 1 1 calc R U . . .
N1 N 0.32946(15) 0.0433(5) 0.67991(12) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.41205(14) 0.3952(5) 0.71301(12) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.34515(15) 0.1443(5) 0.64105(13) 0.0218(6) Uani 1 1 d . . . . .
N3 N 0.11137(13) 0.5027(5) 0.47928(11) 0.0234(5) Uani 1 1 d . . . . .
N4 N 0.11675(14) 0.1433(5) 0.41884(12) 0.0260(6) Uani 1 1 d . . . . .
C4 C 0.40807(19) 0.2542(7) 0.75725(14) 0.0326(8) Uani 1 1 d . . . . .
H4A H 0.413703 0.336223 0.792078 0.039 Uiso 1 1 calc R U . . .
H4B H 0.444436 0.149067 0.768009 0.039 Uiso 1 1 calc R U . . .
N5 N 0.33320(15) 0.6319(5) 0.36979(12) 0.0277(6) Uani 1 1 d . . . . .
N6 N 0.42923(14) 0.3139(5) 0.40482(13) 0.0288(6) Uani 1 1 d . . . . .
S1 S 0.39599(4) 0.48315(15) 0.60610(3) 0.02534(17) Uani 1 1 d . . . . .
S2 S 0.32216(4) 0.05560(14) 0.57301(3) 0.02567(17) Uani 1 1 d . . . . .
S3 S 0.24153(4) 0.50121(14) 0.53965(3) 0.02326(16) Uani 1 1 d . . . . .
S4 S 0.24584(4) 0.18573(14) 0.44617(3) 0.02410(16) Uani 1 1 d . . . . .
Fe1 Fe 0.32478(2) 0.34680(8) 0.52282(2) 0.01971(10) Uani 1 1 d . . . . .
P1 P 0.11270(4) 0.19266(16) 0.62690(4) 0.02787(19) Uani 1 1 d . . . . .
F1 F 0.17515(16) 0.1969(6) 0.61103(18) 0.0823(12) Uani 1 1 d . . . . .
F2 F 0.06470(15) 0.2214(5) 0.56056(10) 0.0537(7) Uani 1 1 d . . . . .
F3 F 0.11423(16) 0.4412(4) 0.63408(12) 0.0568(8) Uani 1 1 d . . . . .
F4 F 0.15872(15) 0.1646(5) 0.69346(12) 0.0599(8) Uani 1 1 d . . . . .
F5 F 0.10808(15) -0.0564(4) 0.62022(13) 0.0521(7) Uani 1 1 d . . . . .
F6 F 0.04811(13) 0.1875(5) 0.64182(12) 0.0495(7) Uani 1 1 d . . . . .
F7 F 0.11682(18) 0.7273(5) 0.27097(13) 0.0664(9) Uani 1 1 d D . . . .
P2 P 0.1031(3) 0.4759(10) 0.2645(2) 0.0404(5) Uani 0.646(6) 1 d D U P A 1
F8 F 0.0859(4) 0.2323(10) 0.2536(3) 0.0644(14) Uani 0.646(6) 1 d D U P A 1
F9 F 0.0260(2) 0.5256(9) 0.2235(3) 0.0716(16) Uani 0.646(6) 1 d D U P A 1
F10 F 0.0816(4) 0.4643(11) 0.3171(3) 0.088(2) Uani 0.646(6) 1 d D U P A 1
F11 F 0.1765(3) 0.4163(13) 0.3008(4) 0.102(3) Uani 0.646(6) 1 d D U P A 1
F12 F 0.1180(4) 0.4836(9) 0.2083(3) 0.0671(16) Uani 0.646(6) 1 d D U P A 1
P2B P 0.1079(5) 0.4854(18) 0.2730(4) 0.0404(5) Uani 0.354(6) 1 d D U P A 2
F8B F 0.0992(8) 0.2449(18) 0.2775(5) 0.0644(14) Uani 0.354(6) 1 d D U P A 2
F9B F 0.0403(5) 0.542(2) 0.2765(7) 0.090(3) Uani 0.354(6) 1 d D U P A 2
F10B F 0.1453(6) 0.5082(15) 0.3408(3) 0.069(3) Uani 0.354(6) 1 d D U P A 2
F11B F 0.1770(5) 0.458(2) 0.2694(6) 0.079(3) Uani 0.354(6) 1 d D U P A 2
F12B F 0.0741(7) 0.473(2) 0.2066(4) 0.092(4) Uani 0.354(6) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 118.5(3) . . ?
N2 C1 S1 122.4(3) . . ?
C2 C1 S1 119.0(2) . . ?
N1 C3 C4 110.1(3) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 S5 Fe1 104.63(11) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 S6 Fe1 102.89(12) . . ?
N3 C7 C8 119.0(3) . . ?
N3 C7 S3 122.1(3) . . ?
C8 C7 S3 118.9(2) . . ?
N4 C8 C7 118.7(3) . . ?
N4 C8 S4 122.3(2) . . ?
C7 C8 S4 119.0(2) . . ?
N4 C9 C10 110.6(3) . . ?
N4 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 C9 110.4(3) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C13 C14 119.4(3) . . ?
N6 C13 S5 121.9(3) . . ?
C14 C13 S5 118.5(2) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C15 C16 108.9(3) . . ?
N5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C14 C13 118.5(3) . . ?
N5 C14 S6 122.9(3) . . ?
C13 C14 S6 118.6(2) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C16 C15 109.3(3) . . ?
N6 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N6 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 N1 C3 119.5(3) . . ?
C2 N1 C6 121.5(3) . . ?
C3 N1 C6 117.9(3) . . ?
C1 N2 C5 120.4(3) . . ?
C1 N2 C4 120.7(3) . . ?
C5 N2 C4 118.0(3) . . ?
N1 C2 C1 119.6(3) . . ?
N1 C2 S2 122.4(3) . . ?
C1 C2 S2 118.0(2) . . ?
C7 N3 C11 120.6(3) . . ?
C7 N3 C10 119.8(3) . . ?
C11 N3 C10 119.3(3) . . ?
C8 N4 C9 120.2(3) . . ?
C8 N4 C12 120.6(3) . . ?
C9 N4 C12 118.9(3) . . ?
N2 C4 C3 110.0(3) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C14 N5 C18 121.2(3) . . ?
C14 N5 C15 119.0(3) . . ?
C18 N5 C15 119.1(3) . . ?
C13 N6 C17 120.9(3) . . ?
C13 N6 C16 119.9(3) . . ?
C17 N6 C16 118.8(3) . . ?
C1 S1 Fe1 105.08(12) . . ?
C2 S2 Fe1 103.72(12) . . ?
C7 S3 Fe1 106.38(11) . . ?
C8 S4 Fe1 105.80(11) . . ?
S1 Fe1 S5 96.24(3) . . ?
S1 Fe1 S3 87.78(3) . . ?
S5 Fe1 S3 172.52(4) . . ?
S1 Fe1 S2 87.22(3) . . ?
S5 Fe1 S2 93.89(4) . . ?
S3 Fe1 S2 92.60(4) . . ?
S1 Fe1 S4 171.78(4) . . ?
S5 Fe1 S4 88.80(3) . . ?
S3 Fe1 S4 87.95(3) . . ?
S2 Fe1 S4 85.96(4) . . ?
S1 Fe1 S6 94.62(4) . . ?
S5 Fe1 S6 87.27(3) . . ?
S3 Fe1 S6 86.12(3) . . ?
S2 Fe1 S6 177.71(4) . . ?
S4 Fe1 S6 92.09(4) . . ?
F1 P1 F3 91.8(2) . . ?
F1 P1 F4 91.7(2) . . ?
F3 P1 F4 90.85(17) . . ?
F1 P1 F5 90.83(19) . . ?
F3 P1 F5 177.35(17) . . ?
F4 P1 F5 89.28(17) . . ?
F1 P1 F2 89.97(19) . . ?
F3 P1 F2 88.93(16) . . ?
F4 P1 F2 178.35(18) . . ?
F5 P1 F2 90.87(17) . . ?
F1 P1 F6 178.9(2) . . ?
F3 P1 F6 88.47(17) . . ?
F4 P1 F6 89.38(17) . . ?
F5 P1 F6 88.88(16) . . ?
F2 P1 F6 88.98(15) . . ?
F11 P2 F10 94.3(6) . . ?
F11 P2 F12 90.3(5) . . ?
F10 P2 F12 174.9(6) . . ?
F11 P2 F8 88.9(5) . . ?
F10 P2 F8 88.3(4) . . ?
F12 P2 F8 89.6(4) . . ?
F11 P2 F9 176.1(6) . . ?
F10 P2 F9 88.0(5) . . ?
F12 P2 F9 87.3(4) . . ?
F8 P2 F9 88.0(4) . . ?
F11 P2 F7 94.4(5) . . ?
F10 P2 F7 93.8(4) . . ?
F12 P2 F7 88.0(4) . . ?
F8 P2 F7 175.9(4) . . ?
F9 P2 F7 88.6(4) . . ?
F12B P2B F8B 90.7(8) . . ?
F12B P2B F7 91.4(7) . . ?
F8B P2B F7 177.7(8) . . ?
F12B P2B F9B 91.4(9) . . ?
F8B P2B F9B 94.3(9) . . ?
F7 P2B F9B 84.7(7) . . ?
F12B P2B F11B 89.0(9) . . ?
F8B P2B F11B 92.5(9) . . ?
F7 P2B F11B 88.5(8) . . ?
F9B P2B F11B 173.2(11) . . ?
F12B P2B F10B 176.8(10) . . ?
F8B P2B F10B 92.0(8) . . ?
F7 P2B F10B 85.9(6) . . ?
F9B P2B F10B 90.2(8) . . ?
F11B P2B F10B 89.1(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.335(4) . ?
C1 C2 1.484(5) . ?
C1 S1 1.683(3) . ?
C3 N1 1.461(4) . ?
C3 C4 1.500(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 N2 1.457(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
S5 C13 1.694(3) . ?
S5 Fe1 2.2453(9) . ?
C6 N1 1.465(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S6 C14 1.680(3) . ?
S6 Fe1 2.2642(10) . ?
C7 N3 1.326(4) . ?
C7 C8 1.479(4) . ?
C7 S3 1.680(3) . ?
C8 N4 1.320(4) . ?
C8 S4 1.684(3) . ?
C9 N4 1.461(4) . ?
C9 C10 1.489(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.460(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.459(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 N6 1.335(4) . ?
C13 C14 1.481(5) . ?
C12 N4 1.468(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 N5 1.473(4) . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 N5 1.329(4) . ?
C17 N6 1.450(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 N6 1.467(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 N5 1.445(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 C2 1.332(4) . ?
N2 C4 1.466(5) . ?
C2 S2 1.689(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
S1 Fe1 2.2355(9) . ?
S2 Fe1 2.2612(10) . ?
S3 Fe1 2.2553(9) . ?
S4 Fe1 2.2614(9) . ?
P1 F1 1.572(3) . ?
P1 F3 1.590(3) . ?
P1 F4 1.591(3) . ?
P1 F5 1.592(3) . ?
P1 F2 1.596(3) . ?
P1 F6 1.603(2) . ?
F7 P2B 1.554(11) . ?
F7 P2 1.623(7) . ?
P2 F11 1.542(7) . ?
P2 F10 1.584(6) . ?
P2 F12 1.586(6) . ?
P2 F8 1.593(7) . ?
P2 F9 1.619(7) . ?
P2B F12B 1.545(10) . ?
P2B F8B 1.551(11) . ?
P2B F9B 1.558(11) . ?
P2B F11B 1.560(11) . ?
P2B F10B 1.588(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C7 C8 N4 -18.4(4) . . . . ?
S3 C7 C8 N4 162.3(3) . . . . ?
N3 C7 C8 S4 162.5(2) . . . . ?
S3 C7 C8 S4 -16.9(3) . . . . ?
N4 C9 C10 N3 -51.8(4) . . . . ?
Fe1 S5 C13 N6 -174.8(3) . . . . ?
Fe1 S5 C13 C14 9.5(3) . . . . ?
N6 C13 C14 N5 16.5(5) . . . . ?
S5 C13 C14 N5 -167.7(3) . . . . ?
N6 C13 C14 S6 -163.2(3) . . . . ?
S5 C13 C14 S6 12.5(4) . . . . ?
Fe1 S6 C14 N5 153.2(3) . . . . ?
Fe1 S6 C14 C13 -27.1(3) . . . . ?
N5 C15 C16 N6 55.5(4) . . . . ?
C4 C3 N1 C2 -41.4(5) . . . . ?
C4 C3 N1 C6 150.6(3) . . . . ?
C2 C1 N2 C5 174.0(3) . . . . ?
S1 C1 N2 C5 -3.3(5) . . . . ?
C2 C1 N2 C4 5.1(5) . . . . ?
S1 C1 N2 C4 -172.2(3) . . . . ?
C3 N1 C2 C1 9.8(5) . . . . ?
C6 N1 C2 C1 177.3(3) . . . . ?
C3 N1 C2 S2 -170.6(3) . . . . ?
C6 N1 C2 S2 -3.1(5) . . . . ?
N2 C1 C2 N1 10.1(4) . . . . ?
S1 C1 C2 N1 -172.5(3) . . . . ?
N2 C1 C2 S2 -169.5(2) . . . . ?
S1 C1 C2 S2 7.9(4) . . . . ?
C8 C7 N3 C11 -175.0(3) . . . . ?
S3 C7 N3 C11 4.4(4) . . . . ?
C8 C7 N3 C10 -1.5(5) . . . . ?
S3 C7 N3 C10 177.8(3) . . . . ?
C9 C10 N3 C7 36.5(4) . . . . ?
C9 C10 N3 C11 -149.9(3) . . . . ?
C7 C8 N4 C9 -0.5(5) . . . . ?
S4 C8 N4 C9 178.6(3) . . . . ?
C7 C8 N4 C12 -175.2(3) . . . . ?
S4 C8 N4 C12 3.9(5) . . . . ?
C10 C9 N4 C8 35.6(4) . . . . ?
C10 C9 N4 C12 -149.6(3) . . . . ?
C1 N2 C4 C3 -36.6(5) . . . . ?
C5 N2 C4 C3 154.3(3) . . . . ?
N1 C3 C4 N2 52.6(4) . . . . ?
C13 C14 N5 C18 179.1(3) . . . . ?
S6 C14 N5 C18 -1.1(5) . . . . ?
C13 C14 N5 C15 8.5(5) . . . . ?
S6 C14 N5 C15 -171.7(3) . . . . ?
C16 C15 N5 C14 -44.4(5) . . . . ?
C16 C15 N5 C18 144.8(4) . . . . ?
C14 C13 N6 C17 171.2(3) . . . . ?
S5 C13 N6 C17 -4.4(5) . . . . ?
C14 C13 N6 C16 -1.3(5) . . . . ?
S5 C13 N6 C16 -176.9(3) . . . . ?
C15 C16 N6 C13 -34.8(5) . . . . ?
C15 C16 N6 C17 152.5(4) . . . . ?
N2 C1 S1 Fe1 -170.6(2) . . . . ?
C2 C1 S1 Fe1 12.1(3) . . . . ?
N1 C2 S2 Fe1 157.4(3) . . . . ?
C1 C2 S2 Fe1 -23.1(3) . . . . ?
N3 C7 S3 Fe1 -169.6(2) . . . . ?
C8 C7 S3 Fe1 9.8(3) . . . . ?
N4 C8 S4 Fe1 -164.8(2) . . . . ?
C7 C8 S4 Fe1 14.3(3) . . . . ?
